8028225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 9 9 9 9 10 10 11 11 12 13 13 15 15 16 16 17 17 20 20 21 21 23 23 24 24 26 26 27 27 28 29 29 29 30 30 30 31 31 31 18 29 19 30 18 19 25 31 12 14 15 14 35 36 22 10 11 13 32 12 18 14 22 19 16 17 23 24 20 33 21 34 25 37 25 38 26 39 27 40 28 41 28 42 43 44 45 46 47 48 49 50 51 52 1 1 1 1 2 2 1 1 1 1 1 1 1 1 3 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 11 13 32 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 2.866 2.866 3.732 3.732 5.4641 5.4641 7.1962 8.0622 5.4641 4.5981 6.3301 4.5981 5.4641 6.3301 5.4641 4.5981 6.3301 3.732 3.732 4.5981 6.3301 7.1962 6.3301 4.5981 5.4641 6.3301 4.5981 5.4641 2 2 6.3301 6.001 4.0611 6.8671 7.7331 7.1962 4.0611 6.8671 6.8671 4.0611 6.8671 4.0611 5.4641 2.31 1.4631 1.69 1.69 1.4631 2.31 6.6401 6.8671 6.0201 -0.25 -1.25 1.25 -2.75 4.25 -1.75 -1.75 0.75 0.25 -0.25 -0.25 -1.25 1.25 -1.25 -2.75 1.75 1.75 0.25 -1.75 2.75 2.75 0.25 -3.25 -3.25 3.25 -4.25 -4.25 -4.75 0.25 -1.75 4.75 0.56 1.44 1.44 -1.44 -2.37 3.06 3.06 -2.94 -2.94 -4.56 -4.56 -5.37 0.7869 0.56 -0.2869 -1.2131 -2.06 -2.2869 4.2131 5.06 5.2869 6 8 8 8 8 8 8 8 8 8 8 8 8 9 13 13 15 15 16 17 20 21 23 24 26 27 13 16 17 23 24 20 21 25 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 810 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000000000000306080000000000000014000001E00100000000D0C81980233CE83400400980624D24800A20800212200088801866CC88EA632C4B1BB85302864C013D8E96F98C8F08EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (4R)-6-amino-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4H-pyridine-2,3-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-6-amino-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4H-pyridine-2,3-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (4<I>R</I>)-6-amino-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4<I>H</I>-pyridine-2,3-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (4R)-6-amino-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4H-pyridine-2,3-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (4R)-6-azanyl-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4H-pyridine-2,3-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-6-amino-5-cyano-4-(4-methoxyphenyl)-1-phenyl-4H-pyridine-2,3-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N3O5/c1-29-16-11-9-14(10-12-16)18-17(13-24)21(25)26(15-7-5-4-6-8-15)20(23(28)31-3)19(18)22(27)30-2/h4-12,18H,25H2,1-3H3/t18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AVVLQUFALOKJGR-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.14812078 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2C(=C(N(C(=C2C(=O)OC)C(=O)OC)C3=CC=CC=C3)N)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)[C@@H]2C(=C(N(C(=C2C(=O)OC)C(=O)OC)C3=CC=CC=C3)N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.14812078 31 1 1 0 0 0 0 0 1 -1